return to home page

IV.D.7. (XVIII.A.2.)

Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at MP2=FULL/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
O2 Oxygen diatomic rOO 1.208 9.730 8.523
C12H8 biphenylene rCC 1.428 6.316 4.888
Be2 Beryllium diatomic rBeBe 2.460 4.152 1.692
C12H8 biphenylene rCC 1.370 2.929 1.559
Mg2 Magnesium diatomic rMgMg 3.891 5.249 1.359
C12H8 biphenylene rCC 1.372 2.482 1.110
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.386 0.956
Al2 Aluminum diatomic rAlAl 2.701 3.199 0.498
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.530 0.438
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.548 0.435
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.543 0.430
C4H6O2 2,3-Butanedione rCH 1.114 1.533 0.419
Be2 Beryllium diatomic rBeBe 2.460 2.043 -0.417
SOCl2 thionyl chloride rSCl 2.076 2.463 0.387
C4H8O2 1,3-Dioxane rCH 1.095 1.458 0.363
S2+ sulfur dimer cation rSS 1.825 2.182 0.357
HClO4 perchloric acid rOCl 1.641 1.977 0.336
Cl2+ chlorine diatomic cation rClCl 1.892 2.210 0.319
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.325 0.295
K2 Potassium dimer rKK 3.905 4.199 0.294
SO Sulfur monoxide rSO 1.481 1.761 0.280
SO Sulfur monoxide rSO 1.481 1.761 0.280
S2 Sulfur diatomic rSS 1.889 2.169 0.280
CaCl calcium monochloride rClCa 2.437 2.712 0.275
S2Cl2 Disulfur dichloride rSS 1.931 2.197 0.266
N2O3 Dinitrogen trioxide rNN 1.864 2.129 0.265
SO Sulfur monoxide rOS 1.500 1.761 0.261
SO Sulfur monoxide rOS 1.500 1.761 0.261
Ne2 Neon dimer rNeNe 3.100 2.841 -0.259
HClO4 perchloric acid rOCl 1.404 1.647 0.243
Cl2 Chlorine diatomic rClCl 1.988 2.230 0.242
SCl2 Sulfur dichloride rSCl 2.014 2.252 0.238
SCl2 Sulfur dichloride rSCl 2.014 2.252 0.238
SO2F2 Sulfuryl fluoride rFS 1.530 1.765 0.235
P2+ phosphorus dimer cation rPP 1.986 2.218 0.232
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.267 0.229
NO3 Nitrogen trioxide rNO 1.238 1.464 0.226
S2Cl2 Disulfur dichloride rSCl 2.057 2.283 0.226
HClO4 perchloric acid rOCl 1.414 1.633 0.219
BrCl Bromine monochloride rClBr 2.136 2.354 0.218
Se2 Selenium diatomic rSeSe 2.166 2.383 0.217
S8 Octasulfur rSS 2.059 2.275 0.216
F2SO Thionyl Fluoride rFS 1.585 1.795 0.209
SeO Selenium monoxide rSeO 1.639 1.845 0.205
SO2 Sulfur dioxide rSO 1.432 1.633 0.201
Br2 Bromine diatomic rBrBr 2.281 2.482 0.201
PCl phosphorus chloride rPCl 2.018 2.213 0.195
KCl Potassium Chloride rKCl 2.667 2.861 0.195
NS+ nitrogen sulfide cation rNS 1.440 1.634 0.194
As4 Arsenic tetramer rAsAs 2.435 2.629 0.194
SF4 Sulfur tetrafluoride rSF 1.545 1.737 0.192
BrF5 bromine pentafluoride rFBr 1.689 1.880 0.191
B2 Boron diatomic rBB 1.590 1.400 -0.190
SeS Selenium monosulfide rSSe 2.037 2.226 0.189
SCl sulfur monochloride rSCl 1.975 2.161 0.186
P2 Phosphorus diatomic rPP 1.893 2.077 0.184
CaH Calcium monohydride rHCa 2.003 2.182 0.180
CaH Calcium monohydride rHCa 2.003 2.182 0.180
SF6 Sulfur Hexafluoride rSF 1.561 1.739 0.178
SF5Cl sulfur chloropentafluoride rFS 1.576 1.753 0.177
AlCl Aluminum monochloride rAlCl 2.130 2.305 0.175
PO- phosphorus monoxide anion rOP 1.540 1.715 0.175
Se2 Selenium diatomic rSeSe 2.166 2.340 0.174
FO Oxygen monofluoride rFO 1.354 1.524 0.170
PBr3 Phosphorus tribromide rPBr 2.220 2.387 0.167
Cu2 Copper dimer rCuCu 2.220 2.053 -0.166
SiH2Cl2 dichlorosilane rSiCl 2.033 2.194 0.161
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.186 0.160
SO2F2 Sulfuryl fluoride rOS 1.405 1.565 0.160
SF2 sulfur difluoride rSF 1.587 1.747 0.159
KBr Potassium Bromide rKBr 2.821 2.979 0.159
NCl nitrogen monochloride rNCl 1.611 1.766 0.156
PF+ phosphorus monofluoride cation rFP 1.500 1.654 0.154
Si2 Silicon diatomic rSiSi 2.246 2.400 0.154
NCl nitrogen monochloride rNCl 1.611 1.763 0.152
CaF Calcuium monofluoride rFCa 1.967 2.117 0.150
AsN Arsenic mononitride rNAs 1.618 1.768 0.150
SO Sulfur monoxide rSO 1.481 1.631 0.149
SO Sulfur monoxide rSO 1.481 1.631 0.149
CCl2 dichloromethylene rCCl 1.711 1.861 0.149
GeCl Germanium monochloride rClGe 2.164 2.312 0.148
SF4 Sulfur tetrafluoride rSF 1.646 1.786 0.140
BrF3 Bromine trifluoride rFBr 1.721 1.860 0.139
F2SO Thionyl Fluoride rOS 1.413 1.549 0.136
KH Potassium hydride rHK 2.243 2.378 0.135
O2 Oxygen diatomic rOO 1.208 1.343 0.135
CH2O2 Dioxirane rOO 1.516 1.649 0.134
Li2 Lithium diatomic rLiLi 2.673 2.806 0.133
PF phosphorus monofluoride rPF 1.593 1.726 0.133
PO2 Phosphorus dioxide rPO 1.467 1.599 0.132
SO Sulfur monoxide rOS 1.500 1.631 0.130
SO Sulfur monoxide rOS 1.500 1.631 0.130
BrF5 bromine pentafluoride rFBr 1.774 1.904 0.130
Al2 Aluminum diatomic rAlAl 2.701 2.573 -0.128
CaOH Calcium monohydroxide rOCa 1.976 2.103 0.127
C2Cl2 dichloroacetylene rCCl 1.612 1.737 0.125
AlN Aluminum nitride rNAl 1.786 1.906 0.119
SOCl2 thionyl chloride rSO 1.443 1.561 0.118
As2 Arsenic diatomic rAsAs 2.103 2.220 0.118
HOBr Hypobromous acid rBrO 1.834 1.952 0.118
HOBr Hypobromous acid rBrO 1.834 1.952 0.118
BrF3 Bromine trifluoride rFBr 1.810 1.927 0.117
GeCl2 Germanium dichloride rClGe 2.186 2.303 0.117
GaCl Gallium monochloride rClGa 2.202 2.318 0.116
SO+ sulfur monoxide cation rOS 1.424 1.540 0.116
C6H5Cl chlorobenzene rCCl 1.725 1.841 0.116
SiF2 Silicon difluoride rFSi 1.590 1.704 0.114
BrF Bromine monofluoride rFBr 1.759 1.872 0.113
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.532 0.111
H2O3 Hydrogen trioxide rOO 1.428 1.538 0.110
CH2Cl chloromethyl radical rCCl 1.691 1.800 0.109
BC boron monocarbide rBC 1.491 1.383 -0.108
SeO2 Selenium dioxide rSeO 1.607 1.715 0.108
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.882 0.106
CH2FCl fluorochloromethane rCCl 1.762 1.868 0.106
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.921 0.105
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.833 0.105
CH2Cl chloromethyl radical rCCl 1.691 1.796 0.105
Na2 Sodium diatomic rNaNa 3.079 3.184 0.105
KF Potassium Fluoride rKF 2.171 2.276 0.105
C2 Carbon diatomic rCC 1.243 1.347 0.104
NaLi lithium sodium rLiNa 2.889 2.992 0.103
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.837 0.102
CHF2Cl difluorochloromethane rCCl 1.747 1.848 0.101
C12H8 biphenylene rCC 1.432 1.533 0.101
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.862 0.097
CH3OCl methyl hypochlorite rCO 1.389 1.485 0.096
Si2 Silicon diatomic rSiSi 2.246 2.151 -0.095
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.905 0.094
H2O2 Hydrogen peroxide rOO 1.475 1.568 0.093
F2 Fluorine diatomic rFF 1.412 1.503 0.092
BeCl2 Beryllium chloride rBeCl 1.750 1.841 0.091
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.900 0.090
NaK Sodium Potassium rNaK 3.589 3.678 0.089
BC boron monocarbide rBC 1.491 1.577 0.086
NO- nitric oxide anion rNO 1.258 1.342 0.084
BrO Bromine monoxide rOBr 1.718 1.802 0.084
CH3ONO Methyl nitrite rNO 1.398 1.482 0.084
CF2 Difluoromethylene rCF 1.297 1.381 0.084
CH2O2 Dioxirane rCO 1.388 1.471 0.083
LiCl- lithium chloride anion rLiCl 2.180 2.263 0.083
HFCO formyl fluoride rCF 1.338 1.421 0.083
MgCl2 Magnesium dichloride rMgCl 2.180 2.263 0.083
HCF Fluoromethylene rCF 1.305 1.387 0.082
CS carbon monosulfide rCS 1.535 1.616 0.081
AlN Aluminum nitride rNAl 1.786 1.707 -0.079
C3F8 perfluoropropane rCF 1.330 1.408 0.078
C12H8 biphenylene rCC 1.524 1.446 -0.078
N2O3 Dinitrogen trioxide rNO 1.142 1.220 0.078
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.485 0.078
C3H8O2 1,3-Propanediol rCO 1.410 1.485 0.075
HCS+ Thioformyl cation rCS 1.478 1.552 0.074
FCN Cyanogen fluoride rCF 1.262 1.335 0.073
CH3Br methyl bromide rCBr 1.934 2.007 0.073
SeO Selenium monoxide rSeO 1.639 1.712 0.072
BF Boron monofluoride rBF 1.267 1.339 0.072
NO+ nitric oxide cation rNO 1.066 1.138 0.072
CO Carbon monoxide rCO 1.128 1.200 0.071
He2+ helium dimer cation rHeHe 1.081 1.152 0.071
C2F6 hexafluoroethane rCF 1.320 1.390 0.070
C2H2F2 Ethene, 1,2-difluoro-, (Z)- rCF 1.335 1.405 0.070
C2H4F2 1,2-difluoroethane rCF 1.390 1.459 0.069
BeO beryllium oxide rBeO 1.331 1.399 0.068
BBr Boron monobromide rBBr 1.888 1.956 0.068
C2H5Br Ethyl bromide rCBr 1.950 2.018 0.068
CH3CH2O Ethoxy radical rCC 1.521 1.454 -0.067
C4H2O3 Maleic Anhydride rCO 1.386 1.453 0.067
NF nitrogen fluoride rNF 1.317 1.384 0.067
C6F6 hexafluorobenzene rCF 1.325 1.392 0.067
C2H2F2 Ethene, 1,2-difluoro-, (E)- rCF 1.344 1.410 0.066
C2H3Br vinyl bromide rCBr 1.884 1.950 0.066
HCCF Fluoroacetylene rCF 1.279 1.345 0.066
C2H4F2 1,2-difluoroethane rCF 1.390 1.456 0.066
C2H5F fluoroethane rCF 1.398 1.464 0.066
CF3COOH trifluoroacetic acid rCF 1.325 1.391 0.066
NO- nitric oxide anion rNO 1.258 1.323 0.065
C4H8O Furan, tetrahydro- rCO 1.428 1.493 0.065
CH3ONO Methyl nitrite rNO 1.182 1.246 0.064
CH2Br2 dibromomethane rCBr 1.925 1.989 0.064
AsF Arsenic monofluoride rFAs 1.736 1.800 0.064
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.383 0.064
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.516 -0.064
CF3Br Bromotrifluoromethane rCF 1.327 1.390 0.063
C4H8O2 Ethyl acetate rCO 1.345 1.408 0.063
CHBr3 bromoform rCBr 1.924 1.986 0.062
C6H5F Fluorobenzene rCF 1.354 1.416 0.062
N2O3 Dinitrogen trioxide rNO 1.202 1.264 0.062
SiH2(CH3)2 dimethylsilane rSiC 1.868 1.930 0.062
C6H5NO2 Nitrobenzene rNO 1.223 1.284 0.061
C2HF3 Trifluoroethylene rCF 1.342 1.403 0.061
C2HF3 Trifluoroethylene rCF 1.316 1.377 0.061
ZnS Zinc sulfide rSZn 2.046 2.107 0.061
TiCl4 Titanium tetrachloride rTiCl 2.170 2.231 0.061
AsF Arsenic monofluoride rFAs 1.736 1.796 0.060
CuF Copper monofluoride rCuF 1.745 1.685 -0.059
LiBr Lithium Bromide rLiBr 2.170 2.230 0.059
AlF3 Aluminum trifluoride rAlF 1.630 1.689 0.059
NH2OH hydroxylamine rNO 1.453 1.512 0.059
BrCN Cyanogen bromide rCBr 1.789 1.848 0.059
BH3NH3 borane ammonia rBN 1.645 1.704 0.058
CuH Copper monohydride rHCu 1.463 1.405 -0.058
CuH Copper monohydride rHCu 1.463 1.405 -0.058
Li2O dilithium oxide rLiO 1.606 1.664 0.058
Si(CH3)4 tetramethylsilane rSiC 1.875 1.932 0.057
N2 Nitrogen diatomic rNN 1.098 1.154 0.057
B2 Boron diatomic rBB 1.590 1.647 0.057
CH2PH H2CPH rCP 1.673 1.729 0.056
CH2PH H2CPH rCP 1.673 1.729 0.056
LiH Lithium Hydride rLiH 1.595 1.651 0.056
BF3 Borane, trifluoro- rBF 1.307 1.363 0.056
CH3CH(NH2)COOH Alanine rCO 1.192 1.247 0.055
CH2FCl fluorochloromethane rCF 1.370 1.425 0.055
PO Phosphorus monoxide rPO 1.476 1.422 -0.054
CH3ONO Methyl nitrite rCO 1.437 1.491 0.054
C4H6O Furan, 2,5-dihydro- rCO 1.440 1.494 0.054
HN3 hydrogen azide rNH 0.975 1.028 0.053
C5H8 Bicyclo[2.1.0]pentane rCC 1.507 1.560 0.053
H2CO Formaldehyde rCO 1.205 1.258 0.053
CBr4 Carbon tetrabromide rCBr 1.942 1.995 0.053
C4F6 perfluorobutadiene rCF 1.323 1.376 0.053
CSe Carbon monoselenide rCSe 1.676 1.728 0.052
C5H4O2 4-Cyclopentene-1,3-dione rCO 1.208 1.260 0.052
HOCH2COOH Hydroxyacetic acid rCO 1.406 1.458 0.052
C4H8O2 Ethyl acetate rCO 1.345 1.397 0.052
CHF2Cl difluorochloromethane rCF 1.350 1.401 0.051
CF3COOH trifluoroacetic acid rCO 1.192 1.243 0.051
HCF Fluoromethylene rCH 1.138 1.087 -0.051
HNCO Isocyanic acid rCO 1.164 1.214 0.051
CH3CH2CHO Propanal rCO 1.210 1.260 0.050
229 molecules.